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    Structure–activity relationship-based chemical classification of highly imbalanced Tox21 datasets

    The specificity of toxicant-target biomolecule interactions lends to the very imbalanced nature of many toxicity datasets, causing poor performance in Structure–Activity Relationship (SAR)-based chemical class...

    Gabriel Idakwo, Sundar Thangapandian, Joseph Luttrell, Yan Li… in Journal of Cheminformatics (2020)

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